(2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide

C33H49N5O7 — CID 135098635

IUPAC(2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)[C@@H]3CCCO3)C[C@H]2C(=O)N1
InChIInChI=1S/C33H49N5O7/c1-20(2)25-13-8-21(3)16-29(40)36-26(17-22-9-11-24(39)12-10-22)31(42)34-14-4-7-30(41)38-19-23(18-27(38)32(43)37-25)35-33(44)28-6-5-15-45-28/h9-12,20-21,23,25-28,39H,4-8,13-19H2,1-3H3,(H,34,42)(H,35,44)(H,36,40)(H,37,43)/t21-,23-,25+,26+,27+,28+/m1/s1
InChIKeyMBWYDOLAEFKGGU-GBXKUJBCSA-N
MW627.78 g/mol
LogP1.54
Rot. Bonds5

About (2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide

(2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide (PubChem CID 135098635) has the molecular formula C33H49N5O7 and a molecular weight of 627.78 g/mol. Its IUPAC name is (2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide
PubChem CID135098635
Molecular FormulaC33H49N5O7
Molecular Weight627.78 g/mol
Exact Mass627.36
IUPAC Name(2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)[C@@H]3CCCO3)C[C@H]2C(=O)N1
InChIInChI=1S/C33H49N5O7/c1-20(2)25-13-8-21(3)16-29(40)36-26(17-22-9-11-24(39)12-10-22)31(42)34-14-4-7-30(41)38-19-23(18-27(38)32(43)37-25)35-33(44)28-6-5-15-45-28/h9-12,20-21,23,25-28,39H,4-8,13-19H2,1-3H3,(H,34,42)(H,35,44)(H,36,40)(H,37,43)/t21-,23-,25+,26+,27+,28+/m1/s1
InChIKeyMBWYDOLAEFKGGU-GBXKUJBCSA-N
XLogP1.54
TPSA166.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.78
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide with MolForge

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Related Compounds

N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide
CID 135112102
N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide
CID 135109792
(2R)-N-[(1R,4S,9R,13S,16S,19S,22R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,12,15,18,21-hexaoxo-2,5,11,14,17,20-hexazatricyclo[20.3.0.07,11]pentacosan-9-yl]oxolane-2-carboxamide
CID 131947566
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide
CID 56857236
(1S,2S,8S,11R,16S)-11-methyl-18-[(2R)-oxolane-2-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335111
N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,6-dichlorobenzamide
CID 56853856
N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 135109588
5-chloro-2-fluoro-N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]benzamide
CID 135093873
methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461602
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-difluorobenzamide
CID 56855636
N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-chlorothiophene-2-carboxamide
CID 56859544
(3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-6,9-bis[(4-hydroxyphenyl)methyl]-13-octan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 164617559

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide (CID 135098635) is (2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)[C@@H]3CCCO3)C[C@H]2C(=O)N1.
What is the InChIKey of (2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide?
The InChIKey is MBWYDOLAEFKGGU-GBXKUJBCSA-N. The full InChI is InChI=1S/C33H49N5O7/c1-20(2)25-13-8-21(3)16-29(40)36-26(17-22-9-11-24(39)12-10-22)31(42)34-14-4-7-30(41)38-19-23(18-27(38)32(43)37-25)35-33(44)28-6-5-15-45-28/h9-12,20-21,23,25-28,39H,4-8,13-19H2,1-3H3,(H,34,42)(H,35,44)(H,36,40)(H,37,43)/t21-,23-,25+,26+,27+,28+/m1/s1.
What are the key properties of (2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide?
(2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide has a molecular weight of 627.78 g/mol, XLogP of 1.54, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide is sourced from PubChem (CID 135098635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).